<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>75</converged_kpoint_length><kp_values>'5,5,10,10,15,15,20,20,25,25,30,30,35,35,40,40,45,45,50,50,55,55,60,60,65,65,70,70,75,75,80,80,85,85,90,90,95,95,100,100'</kp_values><kp_based_energies>'-8.40595607,-8.40595607,-7.33845239,-7.33845239,-7.30607597,-7.30607597,-7.32552807,-7.32552807,-7.30541816,-7.30541816,-7.31908754,-7.31908754,-7.31231602,-7.31231602,-7.31318162,-7.31318162,-7.31548783,-7.31548783,-7.31242873,-7.31242873,-7.31502744,-7.31502744,-7.31393701,-7.31393701,-7.31388165,-7.31388165,-7.31401598,-7.31401598,-7.31384199,-7.31384199,-7.31399956,-7.31399956,-7.31389109,-7.31389109,-7.31394863,-7.31394863,-7.31392642,-7.31392642,-7.31391909,-7.31391909'</kp_based_energies><encut_values>'500,500,600,600,650,650,700,700,750,750,800,800'</encut_values><encut_based_energies>'-7.33822695,-7.33822695,-7.33855259,-7.33855259,-7.33861784,-7.33861784,-7.33858783,-7.33858783,-7.33850634,-7.33850634,-7.3384587,-7.3384587'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.0323'</maxdiff_mesh><maxdiff_bz>'0.0001'</maxdiff_bz></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-75_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-75'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-75_bulk_PBEBO'</tmp_source_folder><id_file>JARVIS-ID</id_file><tmp_id_file>'JARVIS-ID'</tmp_id_file><ehull></ehull><data_source>JARVIS-DFT-VASP</data_source><tmp_data_source>'JARVIS-DFT-VASP'</tmp_data_source><material_type>bulk</material_type><tmp_material_type>'bulk'</tmp_material_type><exfoliation_energy></exfoliation_energy><magmom>0.0</magmom><XRD><two_thetas>"38.35262557202753,38.352890084124134,38.35299527389996,38.35309323056167,38.35324530717364,38.35335773992973,55.36068589930859,55.361073952960105,69.35243500085762,69.35253861566079,69.35264425363461,69.35284114107947,69.35295435506572,69.35301653684382,69.35317044100199,69.35324019890012,69.35348054136001,69.35367540449454,69.35377144227097,69.35394683696222,82.13571353673127,82.13637628993246,82.13663985091124,82.13688528917216,82.13726633006576,82.13754804050141,94.53044611943798,94.53091302012132,136.58263020161277,136.58448832714453,160.4139312218375,160.41513203406618,160.4161734183101,160.41833823742016,160.4184870848016,160.4199627139308,160.4200911494209,160.42093585647896,160.42108476348025,160.4214320480187,160.4217235090219,160.4220587725771,160.42353384734588,160.42425812121473,160.42429267593945,160.42576232230445,160.42613221016822"</two_thetas><d_hkls>"2.3469585086365337,2.346942931093537,2.34693673635932,2.346930967621826,2.3469220117815484,2.346915390627216,1.6595403884890918,1.6595296753466073,1.355015321018015,1.355013550011107,1.3550117444296295,1.3550083792132255,1.3550064441598402,1.3550053813518397,1.3550027508381584,1.355001558547671,1.354997450673906,1.3549941201441589,1.3549924787089154,1.3549894809530645,1.1734792543182668,1.1734714655467684,1.17346836817966,1.173465483810913,1.1734610058907742,1.173457695313608,1.0495806992619996,1.049576748243179,0.8297701942445459,0.8297648376733037,0.7823195028788447,0.7823180879144254,0.7823168608839893,0.7823143103645123,0.7823141350082374,0.7823123966534009,0.7823122453573498,0.7823112503246684,0.7823110749225728,0.7823106658509682,0.7823103225406088,0.7823099276420892,0.7823081902728546,0.7823073372605162,0.7823072965645744,0.782305565795992,0.782305130209072"</d_hkls><intensities>"5.839087089196356,5.838972365940849,5.838926744194009,5.838884259918977,5.8388183043362165,5.838769542888326,1.9584172371429072,3.9167494887498515,0.9734947428076483,0.9734903311207305,0.9734858333226013,0.9734774504356494,0.9734726301669236,0.9734699826922995,0.9734634300577945,0.9734604600623011,0.9734502274036294,0.973441931160529,0.9734378424182528,0.9734303751764021,0.6060372709775449,0.6060252672141264,0.6060204937613657,0.6060160486151819,0.6060091477133408,0.6060040458699014,0.9199713489329783,0.9199651029321179,0.5953379793380296,1.1907251007716684,1.3251110887930713,1.3251931545653477,1.3252643328641627,1.3254123217861074,1.3254224983232779,1.3255233938745983,2.6510643470777424,1.325589940415929,1.3256001237266228,1.325623874093026,1.3256438074051635,1.3256667371508843,1.3257676315419822,1.3258171770766884,1.3258195409595335,1.3259200869313965,1.3259453952132363"</intensities></XRD><id>JVASP-934</id><download_files>"FD-ELAST,JVASP-934.zip,https://ndownloader.figshare.com/files/22975454;OPT-LOPTICS,JVASP-934.zip,https://ndownloader.figshare.com/files/24035816;OPT-Bandst,JVASP-934.zip,https://ndownloader.figshare.com/files/23713184;TBMBJ,JVASP-934.zip,https://ndownloader.figshare.com/files/23571479;DFT-SCF,JVASP-934.zip,https://ndownloader.figshare.com/files/23127215;WANN,JVASP-934.zip,https://ndownloader.figshare.com/files/23102705;"</download_files><tmp_id>"JVASP-934"</tmp_id><formula>Nb</formula><tmp_formula>"Nb"</tmp_formula><elements>Nb</elements><tmp_elements>"Nb"</tmp_elements><number_uniq_species>1</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>0.0</formation_energy><relaxed_energy>-7.31366</relaxed_energy><spacegroup_number>229</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Im-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>3.32</a_conv><b_conv>3.32</b_conv><c_conv>3.32</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>2.87</a_prim><b_prim>2.87</b_prim><c_prim>2.87</c_prim><alpha_prim>109.47</alpha_prim><beta_prim>109.47</beta_prim><gamma_prim>109.47</gamma_prim><prim_natoms>1</prim_natoms><conv_natoms>2</conv_natoms><density>8.439</density><magnetization>"Nb,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Nb,0.410,6.283,3.146,0.0,9.840"</total_charge><volume>18.282</volume><packing_fr>0.699</packing_fr><xyz>"128\n13.27628 0.0 0.0 0.0 13.27628 0.0 0.0 0.0 13.27628\nNb -5.8084 -5.8084 0.8298\nNb -5.8084 -5.8084 4.1488\nNb -5.8084 -5.8084 7.4679\nNb -5.8084 -5.8084 10.787\nNb -5.8084 -2.4893 0.8298\nNb -5.8084 -2.4893 4.1488\nNb -5.8084 -2.4893 7.4679\nNb -5.8084 -2.4893 10.787\nNb -5.8084 0.8298 0.8298\nNb -5.8084 0.8298 4.1488\nNb -5.8084 0.8298 7.4679\nNb -5.8084 0.8298 10.787\nNb -5.8084 4.1488 0.8298\nNb -5.8084 4.1488 4.1488\nNb -5.8084 4.1488 7.4679\nNb -5.8084 4.1488 10.787\nNb -2.4893 -5.8084 0.8298\nNb -2.4893 -5.8084 4.1488\nNb -2.4893 -5.8084 7.4679\nNb -2.4893 -5.8084 10.787\nNb -2.4893 -2.4893 0.8298\nNb -2.4893 -2.4893 4.1488\nNb -2.4893 -2.4893 7.4679\nNb -2.4893 -2.4893 10.787\nNb -2.4893 0.8298 0.8298\nNb -2.4893 0.8298 4.1488\nNb -2.4893 0.8298 7.4679\nNb -2.4893 0.8298 10.787\nNb -2.4893 4.1488 0.8298\nNb -2.4893 4.1488 4.1488\nNb -2.4893 4.1488 7.4679\nNb -2.4893 4.1488 10.787\nNb 0.8298 -5.8084 0.8298\nNb 0.8298 -5.8084 4.1488\nNb 0.8298 -5.8084 7.4679\nNb 0.8298 -5.8084 10.787\nNb 0.8298 -2.4893 0.8298\nNb 0.8298 -2.4893 4.1488\nNb 0.8298 -2.4893 7.4679\nNb 0.8298 -2.4893 10.787\nNb 0.8298 0.8298 0.8298\nNb 0.8298 0.8298 4.1488\nNb 0.8298 0.8298 7.4679\nNb 0.8298 0.8298 10.787\nNb 0.8298 4.1488 0.8298\nNb 0.8298 4.1488 4.1488\nNb 0.8298 4.1488 7.4679\nNb 0.8298 4.1488 10.787\nNb 4.1488 -5.8084 0.8298\nNb 4.1488 -5.8084 4.1488\nNb 4.1488 -5.8084 7.4679\nNb 4.1488 -5.8084 10.787\nNb 4.1488 -2.4893 0.8298\nNb 4.1488 -2.4893 4.1488\nNb 4.1488 -2.4893 7.4679\nNb 4.1488 -2.4893 10.787\nNb 4.1488 0.8298 0.8298\nNb 4.1488 0.8298 4.1488\nNb 4.1488 0.8298 7.4679\nNb 4.1488 0.8298 10.787\nNb 4.1488 4.1488 0.8298\nNb 4.1488 4.1488 4.1488\nNb 4.1488 4.1488 7.4679\nNb 4.1488 4.1488 10.787\nNb -4.1488 -4.1488 2.4893\nNb -4.1488 -4.1488 5.8084\nNb -4.1488 -4.1488 9.1274\nNb -4.1488 -4.1488 12.4465\nNb -4.1488 -0.8298 2.4893\nNb -4.1488 -0.8298 5.8084\nNb -4.1488 -0.8298 9.1274\nNb -4.1488 -0.8298 12.4465\nNb -4.1488 2.4893 2.4893\nNb -4.1488 2.4893 5.8084\nNb -4.1488 2.4893 9.1274\nNb -4.1488 2.4893 12.4465\nNb -4.1488 5.8084 2.4893\nNb -4.1488 5.8084 5.8084\nNb -4.1488 5.8084 9.1274\nNb -4.1488 5.8084 12.4465\nNb -0.8298 -4.1488 2.4893\nNb -0.8298 -4.1488 5.8084\nNb -0.8298 -4.1488 9.1274\nNb -0.8298 -4.1488 12.4465\nNb -0.8298 -0.8298 2.4893\nNb -0.8298 -0.8298 5.8084\nNb -0.8298 -0.8298 9.1274\nNb -0.8298 -0.8298 12.4465\nNb -0.8298 2.4893 2.4893\nNb -0.8298 2.4893 5.8084\nNb -0.8298 2.4893 9.1274\nNb -0.8298 2.4893 12.4465\nNb -0.8298 5.8084 2.4893\nNb -0.8298 5.8084 5.8084\nNb -0.8298 5.8084 9.1274\nNb -0.8298 5.8084 12.4465\nNb 2.4893 -4.1488 2.4893\nNb 2.4893 -4.1488 5.8084\nNb 2.4893 -4.1488 9.1274\nNb 2.4893 -4.1488 12.4465\nNb 2.4893 -0.8298 2.4893\nNb 2.4893 -0.8298 5.8084\nNb 2.4893 -0.8298 9.1274\nNb 2.4893 -0.8298 12.4465\nNb 2.4893 2.4893 2.4893\nNb 2.4893 2.4893 5.8084\nNb 2.4893 2.4893 9.1274\nNb 2.4893 2.4893 12.4465\nNb 2.4893 5.8084 2.4893\nNb 2.4893 5.8084 5.8084\nNb 2.4893 5.8084 9.1274\nNb 2.4893 5.8084 12.4465\nNb 5.8084 -4.1488 2.4893\nNb 5.8084 -4.1488 5.8084\nNb 5.8084 -4.1488 9.1274\nNb 5.8084 -4.1488 12.4465\nNb 5.8084 -0.8298 2.4893\nNb 5.8084 -0.8298 5.8084\nNb 5.8084 -0.8298 9.1274\nNb 5.8084 -0.8298 12.4465\nNb 5.8084 2.4893 2.4893\nNb 5.8084 2.4893 5.8084\nNb 5.8084 2.4893 9.1274\nNb 5.8084 2.4893 12.4465\nNb 5.8084 5.8084 2.4893\nNb 5.8084 5.8084 5.8084\nNb 5.8084 5.8084 9.1274\nNb 5.8084 5.8084 12.4465\n"</xyz><poscar_conv>"Nb28\n1.0\n13.27628 0.0 0.0\n0.0 13.27628 0.0\n0.0 0.0 13.27628\nNb\n128\nCartesian\n0.0 0.0 0.0\n4.978605 11.616745 4.978605\n4.978605 11.616745 1.659535\n4.978605 8.297675 11.616745\n4.978605 8.297675 8.297675\n4.978605 8.297675 4.978605\n4.978605 8.297675 1.659535\n4.978605 4.978605 11.616745\n4.978605 4.978605 8.297675\n4.978605 4.978605 4.978605\n4.978605 4.978605 1.659535\n4.978605 1.659535 11.616745\n4.978605 1.659535 8.297675\n4.978605 1.659535 4.978605\n4.978605 11.616745 8.297675\n4.978605 1.659535 1.659535\n1.659535 11.616745 8.297675\n1.659535 11.616745 4.978605\n1.659535 11.616745 1.659535\n1.659535 8.297675 11.616745\n1.659535 8.297675 8.297675\n1.659535 8.297675 4.978605\n1.659535 8.297675 1.659535\n1.659535 4.978605 11.616745\n1.659535 4.978605 8.297675\n1.659535 4.978605 4.978605\n1.659535 4.978605 1.659535\n1.659535 1.659535 11.616745\n1.659535 1.659535 8.297675\n1.659535 11.616745 11.616745\n1.659535 1.659535 4.978605\n4.978605 11.616745 11.616745\n8.297675 1.659535 4.978605\n11.616745 11.616745 4.978605\n11.616745 11.616745 1.659535\n11.616745 8.297675 11.616745\n11.616745 8.297675 8.297675\n11.616745 8.297675 4.978605\n11.616745 8.297675 1.659535\n11.616745 4.978605 11.616745\n11.616745 4.978605 8.297675\n11.616745 4.978605 4.978605\n11.616745 4.978605 1.659535\n11.616745 1.659535 11.616745\n11.616745 1.659535 8.297675\n11.616745 1.659535 4.978605\n8.297675 1.659535 1.659535\n11.616745 1.659535 1.659535\n8.297675 11.616745 8.297675\n8.297675 11.616745 4.978605\n8.297675 11.616745 1.659535\n8.297675 8.297675 11.616745\n8.297675 8.297675 8.297675\n8.297675 8.297675 4.978605\n8.297675 8.297675 1.659535\n8.297675 4.978605 11.616745\n8.297675 4.978605 8.297675\n8.297675 4.978605 4.978605\n8.297675 4.978605 1.659535\n8.297675 1.659535 11.616745\n8.297675 1.659535 8.297675\n8.297675 11.616745 11.616745\n1.659535 1.659535 1.659535\n9.95721 9.95721 9.95721\n9.95721 9.95721 6.63814\n3.31907 9.95721 0.0\n3.31907 6.63814 9.95721\n3.31907 6.63814 6.63814\n3.31907 6.63814 3.31907\n3.31907 6.63814 0.0\n3.31907 3.31907 9.95721\n3.31907 3.31907 6.63814\n3.31907 3.31907 3.31907\n3.31907 3.31907 0.0\n3.31907 0.0 9.95721\n3.31907 0.0 6.63814\n3.31907 0.0 3.31907\n3.31907 0.0 0.0\n3.31907 9.95721 3.31907\n0.0 9.95721 9.95721\n0.0 9.95721 3.31907\n0.0 9.95721 0.0\n0.0 6.63814 9.95721\n0.0 6.63814 6.63814\n0.0 6.63814 3.31907\n0.0 6.63814 0.0\n0.0 3.31907 9.95721\n0.0 3.31907 6.63814\n0.0 3.31907 3.31907\n0.0 3.31907 0.0\n0.0 0.0 9.95721\n0.0 0.0 6.63814\n0.0 0.0 3.31907\n0.0 9.95721 6.63814\n3.31907 9.95721 6.63814\n3.31907 9.95721 9.95721\n6.63814 0.0 0.0\n9.95721 9.95721 3.31907\n9.95721 9.95721 0.0\n9.95721 6.63814 9.95721\n9.95721 6.63814 6.63814\n9.95721 6.63814 3.31907\n9.95721 6.63814 0.0\n9.95721 3.31907 9.95721\n9.95721 3.31907 6.63814\n9.95721 3.31907 3.31907\n9.95721 3.31907 0.0\n9.95721 0.0 9.95721\n9.95721 0.0 6.63814\n9.95721 0.0 3.31907\n9.95721 0.0 0.0\n6.63814 9.95721 9.95721\n6.63814 9.95721 6.63814\n6.63814 9.95721 3.31907\n6.63814 9.95721 0.0\n6.63814 6.63814 9.95721\n6.63814 6.63814 6.63814\n6.63814 6.63814 3.31907\n6.63814 6.63814 0.0\n6.63814 3.31907 9.95721\n6.63814 3.31907 6.63814\n6.63814 3.31907 3.31907\n6.63814 3.31907 0.0\n6.63814 0.0 9.95721\n6.63814 0.0 6.63814\n6.63814 0.0 3.31907\n11.616745 11.616745 8.297675\n11.616745 11.616745 11.616745\n"</poscar_conv><contcar>"Nb\n1.0\n2.710013104329798 -1.69315083e-08 -0.9581338848489495\n-1.3550060590860127 2.3469401801394354 -0.9581338617955832\n-3.83208346e-08 -3.97466397e-08 2.874402544712113\nNb\n1\nCartesian\n-9.2911930593e-10 -1.5426690089520002e-09 -1.8464896705019999e-09\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Nb\n_symmetry_space_group_name_H-M  'Im-3m'\n_cell_length_a       2.8744\n_cell_length_b       2.8744\n_cell_length_c       2.8744\n_cell_angle_alpha    109.471\n_cell_angle_beta     109.471\n_cell_angle_gamma    109.471\n\n_symmetry_Int_Tables_number  229\n_chemical_formula_structural  Nb\n_chemical_formula_sum  Nb\n_cell_volume  18.28188583422808\n_cell_formula_units_Z  1\nloop_\n  _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Nb  Nb1  1  -0.00000  -0.00000  -0.00000  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H,H,H,H,N,N,N,N,\Gamma,\Gamma,\Gamma,\Gamma,P,P,P,P,H,H,P,P,N'</phonon_bandstructure_labels><phonon_bandstructure_label_points>'0.0,0.3012889,0.3012889,0.3012889,0.3012889,0.5143322,0.5143322,0.5143322,0.5143322,0.7273756,0.7273756,0.7273756,0.7273756,0.9882994,0.9882994,0.9882994,0.9882994,1.2492232,1.2492232,1.510147,1.510147,1.6607915'</phonon_bandstructure_label_points></main_elastic_info></main_elastic>
<main_boltz><boltztrap_info><pseeb>'4.12,4.12,4.12'</pseeb><pcond>'16993072.49,16993051.79,16993013.73'</pcond><ppf>'289.13,289.13,289.13'</ppf><pkappa>'2.3818110054802468e+16,2.3818080997753736e+16,2.3818027947443816e+16'</pkappa><nseeb>'4.23,4.23,4.23'</nseeb><ncond>'16980511.56,16980490.91,16980453.53'</ncond><npf>'304.16,304.16,304.16'</npf><nkappa>'2.3812919049259656e+16,2.381288999843277e+16,2.3812836952307584e+16'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
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